3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide

C27H30ClN3O3S2 — CID 43920850

IUPAC3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide
SMILESO=C(NCCSCc1ccccc1Cl)c1cccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C27H30ClN3O3S2/c28-26-12-5-4-8-24(26)21-35-18-13-29-27(32)23-9-6-7-22(19-23)20-30-14-16-31(17-15-30)36(33,34)25-10-2-1-3-11-25/h1-12,19H,13-18,20-21H2,(H,29,32)
InChIKeyPCTPOYBUZSPHNP-UHFFFAOYSA-N
MW544.14 g/mol
LogP4.51
Rot. Bonds10

About 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide

3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide (PubChem CID 43920850) has the molecular formula C27H30ClN3O3S2 and a molecular weight of 544.14 g/mol. Its IUPAC name is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide
PubChem CID43920850
Molecular FormulaC27H30ClN3O3S2
Molecular Weight544.14 g/mol
Exact Mass543.14
IUPAC Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide
SMILESO=C(NCCSCc1ccccc1Cl)c1cccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C27H30ClN3O3S2/c28-26-12-5-4-8-24(26)21-35-18-13-29-27(32)23-9-6-7-22(19-23)20-30-14-16-31(17-15-30)36(33,34)25-10-2-1-3-11-25/h1-12,19H,13-18,20-21H2,(H,29,32)
InChIKeyPCTPOYBUZSPHNP-UHFFFAOYSA-N
XLogP4.51
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.14
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide
CID 92677932
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylsulfanylethyl)benzamide
CID 43920651
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 43922683
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43920928
N-[(2-chlorophenyl)methyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43924169
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dichlorophenyl)benzamide
CID 38096110
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 43917996
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-cyclooctylbenzamide
CID 38102818
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 43918658
N-(4-acetamidophenyl)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43924269
3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028806
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide
CID 43919286

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide?
The IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide (CID 43920850) is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide.
What is the SMILES notation for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide?
The canonical SMILES for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide is O=C(NCCSCc1ccccc1Cl)c1cccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide?
The InChIKey is PCTPOYBUZSPHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3S2/c28-26-12-5-4-8-24(26)21-35-18-13-29-27(32)23-9-6-7-22(19-23)20-30-14-16-31(17-15-30)36(33,34)25-10-2-1-3-11-25/h1-12,19H,13-18,20-21H2,(H,29,32).
What are the key properties of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide?
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide has a molecular weight of 544.14 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide is sourced from PubChem (CID 43920850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).